element(s): ['B'] AFLOW prototype label: A_hR12_166_2h Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8988308', '2.5607033', '0.98974191', '0.34592194', '0.77898512', '0.36935047'] model name: Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B'] representative atom coordinates = [[0.54793999 0.45206001 0.94180192] [0.13654488 0.86345512 0.14244024]] spacegroup = 166 cell = [[4.8988, 0, 0], [-2.4494, 4.2424852480592, 0], [0, 0, 12.5445]] ========================================= Step Time Energy fmax BFGS: 0 15:46:43 -196.342690 4.2953 BFGS: 1 15:46:43 -200.340877 2.3980 BFGS: 2 15:46:43 -201.465173 1.9675 BFGS: 3 15:46:43 -201.872081 1.2244 BFGS: 4 15:46:43 -201.945713 1.2152 BFGS: 5 15:46:43 -202.055339 1.1562 BFGS: 6 15:46:43 -202.147215 1.0833 BFGS: 7 15:46:43 -202.235026 1.0030 BFGS: 8 15:46:43 -202.320177 0.9180 BFGS: 9 15:46:43 -202.401895 0.8299 BFGS: 10 15:46:43 -202.478938 0.7395 BFGS: 11 15:46:43 -202.550043 0.6475 BFGS: 12 15:46:43 -202.614101 0.5545 BFGS: 13 15:46:43 -202.670231 0.4610 BFGS: 14 15:46:43 -202.717817 0.4233 BFGS: 15 15:46:43 -202.756529 0.4531 BFGS: 16 15:46:43 -202.786357 0.4802 BFGS: 17 15:46:44 -202.808218 0.4933 BFGS: 18 15:46:44 -202.823837 0.5058 BFGS: 19 15:46:44 -202.835223 0.5159 BFGS: 20 15:46:44 -202.845323 0.5212 BFGS: 21 15:46:44 -202.858626 0.5180 BFGS: 22 15:46:44 -202.873795 0.5069 BFGS: 23 15:46:44 -202.890453 0.4917 BFGS: 24 15:46:44 -202.908137 0.4742 BFGS: 25 15:46:44 -202.926410 0.4551 BFGS: 26 15:46:44 -202.944940 0.4350 BFGS: 27 15:46:44 -202.963471 0.4141 BFGS: 28 15:46:44 -202.981794 0.3926 BFGS: 29 15:46:45 -202.999729 0.3705 BFGS: 30 15:46:45 -203.017120 0.3481 BFGS: 31 15:46:45 -203.033828 0.3252 BFGS: 32 15:46:45 -203.049735 0.3020 BFGS: 33 15:46:45 -203.064735 0.2786 BFGS: 34 15:46:45 -203.078741 0.2549 BFGS: 35 15:46:45 -203.091676 0.2310 BFGS: 36 15:46:45 -203.103477 0.2069 BFGS: 37 15:46:45 -203.114089 0.1827 BFGS: 38 15:46:45 -203.123377 0.1474 BFGS: 39 15:46:45 -203.131750 0.1167 BFGS: 40 15:46:45 -203.138710 0.0882 BFGS: 41 15:46:45 -203.143948 0.0621 BFGS: 42 15:46:46 -203.147334 0.0373 BFGS: 43 15:46:46 -203.148569 0.0128 BFGS: 44 15:46:46 -203.148595 0.0060 BFGS: 45 15:46:46 -203.148605 0.0028 BFGS: 46 15:46:46 -203.148606 0.0017 BFGS: 47 15:46:46 -203.148606 0.0003 BFGS: 48 15:46:46 -203.148606 0.0001 BFGS: 49 15:46:46 -203.148606 0.0001 BFGS: 50 15:46:46 -203.148606 0.0000 BFGS: 51 15:46:46 -203.148606 0.0000 BFGS: 52 15:46:46 -203.148606 0.0000 BFGS: 53 15:46:46 -203.148606 0.0000 BFGS: 54 15:46:47 -203.148606 0.0000 BFGS: 55 15:46:47 -203.148606 0.0000 Minimization converged after 55 steps. Maximum force component: 4.693119914294603e-09 eV/Angstrom Maximum stress component: 3.0418777254020373e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[0.5423134 0.4576866 0.93751583] [0.5423134 0.08462679 0.93751583] [0.91537321 0.4576866 0.93751583] [0.4576866 0.5423134 0.06248417] [0.08462679 0.5423134 0.06248417] [0.4576866 0.91537321 0.06248417] [0.20898006 0.79101994 0.27084916] [0.20898006 0.41796012 0.27084916] [0.58203988 0.79101994 0.27084916] [0.12435327 0.87564673 0.3958175 ] [0.75129346 0.87564673 0.3958175 ] [0.12435327 0.24870654 0.3958175 ] [0.87564673 0.12435327 0.6041825 ] [0.87564673 0.75129346 0.6041825 ] [0.24870654 0.12435327 0.6041825 ] [0.79101994 0.20898006 0.72915084] [0.41796012 0.20898006 0.72915084] [0.79101994 0.58203988 0.72915084] [0.12749529 0.87250471 0.14184113] [0.12749529 0.25499057 0.14184113] [0.74500943 0.87250471 0.14184113] [0.87250471 0.12749529 0.85815887] [0.25499057 0.12749529 0.85815887] [0.87250471 0.74500943 0.85815887] [0.79416195 0.20583805 0.47517446] [0.79416195 0.58832391 0.47517446] [0.41167609 0.20583805 0.47517446] [0.53917138 0.46082862 0.19149221] [0.92165724 0.46082862 0.19149221] [0.53917138 0.07834276 0.19149221] [0.46082862 0.53917138 0.80850779] [0.46082862 0.92165724 0.80850779] [0.07834276 0.53917138 0.80850779] [0.20583805 0.79416195 0.52482554] [0.58832391 0.79416195 0.52482554] [0.20583805 0.41167609 0.52482554]] cellpar = Cell([[4.750138520027649, 4.022505239619538e-17, 1.8008719075277954e-16], [-2.375069260013824, 4.113740629838953, 3.7786962512404397e-16], [3.9922001999306847e-17, 1.839561209999158e-15, 12.969320527684786]]) forces = [[ 9.10669684e-10 -5.25775387e-10 -4.69311991e-09] [ 1.31560142e-25 1.05155077e-09 -4.69311991e-09] [-9.10669684e-10 -5.25775387e-10 -4.69311991e-09] [-9.10669684e-10 5.25775387e-10 4.69311991e-09] [ 9.10669684e-10 5.25775387e-10 4.69311991e-09] [-1.31560142e-25 -1.05155077e-09 4.69311991e-09] [ 9.10669684e-10 -5.25775387e-10 -4.69311991e-09] [-1.98023214e-25 1.05155077e-09 -4.69311991e-09] [-9.10669684e-10 -5.25775387e-10 -4.69311991e-09] [-9.10669684e-10 5.25775387e-10 4.69311991e-09] [ 9.10669684e-10 5.25775387e-10 4.69311991e-09] [-2.54348345e-25 -1.05155077e-09 4.69311991e-09] [ 9.10669684e-10 -5.25775387e-10 -4.69311991e-09] [ 2.34957719e-25 1.05155077e-09 -4.69311991e-09] [-9.10669684e-10 -5.25775387e-10 -4.69311991e-09] [-9.10669684e-10 5.25775387e-10 4.69311991e-09] [ 9.10669684e-10 5.25775387e-10 4.69311991e-09] [-1.31560142e-25 -1.05155077e-09 4.69311991e-09] [ 2.62820943e-09 -1.51739742e-09 -5.12892971e-10] [-4.58708264e-25 3.03479484e-09 -5.12892971e-10] [-2.62820943e-09 -1.51739742e-09 -5.12892971e-10] [-2.62820943e-09 1.51739742e-09 5.12892971e-10] [ 2.62820943e-09 1.51739742e-09 5.12892971e-10] [-1.06642031e-24 -3.03479484e-09 5.12892971e-10] [ 2.62820943e-09 -1.51739742e-09 -5.12892971e-10] [ 8.59625160e-25 3.03479484e-09 -5.12892971e-10] [-2.62820943e-09 -1.51739742e-09 -5.12892971e-10] [-2.62820943e-09 1.51739742e-09 5.12892971e-10] [ 2.62820943e-09 1.51739742e-09 5.12892971e-10] [ 4.58708264e-25 -3.03479484e-09 5.12892971e-10] [ 2.62820943e-09 -1.51739742e-09 -5.12892971e-10] [ 8.59625160e-25 3.03479484e-09 -5.12892971e-10] [-2.62820943e-09 -1.51739742e-09 -5.12892971e-10] [-2.62820943e-09 1.51739742e-09 5.12892971e-10] [ 2.62820943e-09 1.51739742e-09 5.12892971e-10] [-6.52830007e-25 -3.03479484e-09 5.12892971e-10]] stress = [ 1.07688471e-10 1.07688471e-10 3.04187773e-10 3.55602587e-25 1.28597362e-25 -1.51157640e-28] energy per atom = -5.643016846793247 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0